4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid

C12H14N2O4S — CID 80585301

IUPAC4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCC1CCCS1
InChIInChI=1S/C12H14N2O4S/c15-12(16)10-4-3-8(14(17)18)6-11(10)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16)
InChIKeyFXGUDAOLLORPBF-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.60
Rot. Bonds5

About 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid

4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid (PubChem CID 80585301) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
PubChem CID80585301
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCC1CCCS1
InChIInChI=1S/C12H14N2O4S/c15-12(16)10-4-3-8(14(17)18)6-11(10)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16)
InChIKeyFXGUDAOLLORPBF-UHFFFAOYSA-N
XLogP2.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80584147
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81243951
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
CID 80585375
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid (CID 80585301) is 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NCC1CCCS1.
What is the InChIKey of 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid?
The InChIKey is FXGUDAOLLORPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-12(16)10-4-3-8(14(17)18)6-11(10)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16).
What are the key properties of 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid?
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid has a molecular weight of 282.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 80585301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).